Publications: 1996

180 Peng, C.; Ayala, P. Y.; Schlegel, H. B.; Frisch, M. J.; Using redundant internal coordinates to optimize equilibrium geometries and transition states. J. Comput. Chem. 1996, 17, 49-56.

181 Yamamoto, N.; Vreven, T.; Robb, M. A.; Frisch, M. J.; Schlegel, H. B.; A directderivative MC-SCF procedure Chem. Phys. Lett. 1996, 250, 373-78.

182 Hase, W. L.; Schlegel, H. B.; Balbyshev, V.; Page, M.; An ab initio study of the transition state and forward and reverse rate constants for C2H5 H + C2H4. J. Phys. Chem. 1996, 100, 5354-61.

183 Bach, R. D.; Shobe, D. S.; Schlegel, H. B.; Nagel, C. J.; Thermochemistry of iron chlorides and their positive and negative ions. J. Phys. Chem. 1996, 100, 8770-76.

184 Schlegel, H. B.; Baboul, A. G.; Harris, S. J.; Potential surfaces for unimolecular and bimolecular gas phase reactions of BHmCln calculated at the G-2 level of theory. J. Phys. Chem. 1996, 100, 9774-79.

185 Bach, R. D.; Schilke, I. L.; Schlegel, H. B.; The energetics of valence isomerism in the norbornadiene-quadracyclane system. J. Org. Chem. 1996, 61, 4845-47.

186 Baboul, A. G.; Schlegel, H. B.; Structures and energetics of some simple silicon-phosphorus compounds: SiHmPHn, SiHmPHnSiHo and (SiH3)3P. An ab initio molecular orbital study. J. Am. Chem. Soc. 1996, 118, 8444-51.

187 Wittbrodt, J. M.; Schlegel, H. B.; Some reasons not to use spin projected density functional theory. J. Chem. Phys. 1996,105, 6574-77.

188 Bach, R. D.; Ayala, P. Y.; Schlegel, H. B.; A Reassessment of the bond dissociation energies of peroxides. An ab initio study. J. Am. Chem. Soc. 1996, 118, 12758-65.

189 Glukhovtsev, M. N.; Pross, A.; Schlegel, H. B.; Bach, R. D.; Radom, L.; Gas-Phase identity SN2 reactions of halide anions and methyl halides with retention of configuration. J. Am. Chem. Soc. 1996, 118, 11258-64.

190 Martinez, F. N.; Schlegel, H. B.; Newcomb, M.; Ab-initio molecular orbital calculations on the methyl substituted cyclopropylcarbinyl radical. J. Org. Chem. 1996, 61, 8547-50.